2-(prop-2-ynylcarbamoylamino)pentanoic acid

C9H14N2O3 — CID 24704064

IUPAC2-(prop-2-ynylcarbamoylamino)pentanoic acid
SMILESC#CCNC(=O)NC(CCC)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-5-7(8(12)13)11-9(14)10-6-4-2/h2,7H,3,5-6H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyZQIGRGSQVCICFM-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.17
Rot. Bonds5

About 2-(prop-2-ynylcarbamoylamino)pentanoic acid

2-(prop-2-ynylcarbamoylamino)pentanoic acid (PubChem CID 24704064) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(prop-2-ynylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-(prop-2-ynylcarbamoylamino)pentanoic acid
PubChem CID24704064
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-(prop-2-ynylcarbamoylamino)pentanoic acid
SMILESC#CCNC(=O)NC(CCC)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-5-7(8(12)13)11-9(14)10-6-4-2/h2,7H,3,5-6H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyZQIGRGSQVCICFM-UHFFFAOYSA-N
XLogP0.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 107145224
(2R)-4-hydroxy-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 107825465
(2R)-3-hydroxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 80751293
2-methyl-N-prop-2-ynylpentanamide
CID 60707067
3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 81084281
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 16790600
(2R)-2-(prop-2-ynoylamino)pentanoic acid
CID 93252070
(2R)-2-(2,2-dimethylpropylcarbamoylamino)pentanoic acid
CID 107566318
2-(2-ethylbutylcarbamoylamino)pentanoic acid
CID 82927206
(2R)-2-(2-acetamidoethylcarbamoylamino)pentanoic acid
CID 107566228
(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid
CID 94208084

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-ynylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-(prop-2-ynylcarbamoylamino)pentanoic acid (CID 24704064) is 2-(prop-2-ynylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-(prop-2-ynylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-(prop-2-ynylcarbamoylamino)pentanoic acid is C#CCNC(=O)NC(CCC)C(=O)O.
What is the InChIKey of 2-(prop-2-ynylcarbamoylamino)pentanoic acid?
The InChIKey is ZQIGRGSQVCICFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-5-7(8(12)13)11-9(14)10-6-4-2/h2,7H,3,5-6H2,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 2-(prop-2-ynylcarbamoylamino)pentanoic acid?
2-(prop-2-ynylcarbamoylamino)pentanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 24704064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).